MMsINC Database Search


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MMsINC code: MMs02287409

Type: Neutral
Formula: C₁₁H₁₂N₄O₂

SMILES:

O=C1NC(=O)NC(NN(C)c2ccccc2)=C1

InChI:

InChI=1/C11H12N4O2/c1-15(8-5-3-2-4-6-8)14-9-7-10(16)13-11(17)12-9/h2-7H,1H3,(H3,12,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8565 kcal/mol

Physical Properties
Molecular Weight: 232.243 g/mol	logS: -1.94991	SlogP: 0.3082	Reactive groups: 0

Topological Properties
Globularity: 0.142079	Sterimol/B1: 1.969	Sterimol/B2: 2.65912	Sterimol/B3: 5.12275
Sterimol/B4: 6.74437	Sterimol/L: 12.8581

Surface and Volume Properties
Accessible surface: 430.703	Positive charged surface: 259.427	Negative charged surface: 171.276	Volume: 212.875
Hydrophobic surface: 247.173	Hydrophilic surface: 183.53

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.